(7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C22H19FN4O3 — CID 136698571

About (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136698571) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 136698571
• Molecular Formula: C22H19FN4O3
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.14
• IUPAC Name: (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: CCc1ccccc1NC(=O)c1cnn2c1NC(C(=O)O)=C[C@H]2c1ccc(F)cc1
• InChI: InChI=1S/C22H19FN4O3/c1-2-13-5-3-4-6-17(13)26-21(28)16-12-24-27-19(14-7-9-15(23)10-8-14)11-18(22(29)30)25-20(16)27/h3-12,19,25H,2H2,1H3,(H,26,28)(H,29,30)/t19-/m0/s1
• InChIKey: NLFKUEDKPDIDEB-IBGZPJMESA-N
• XLogP: 3.82
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136698571) is (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCc1ccccc1NC(=O)c1cnn2c1NC(C(=O)O)=C[C@H]2c1ccc(F)cc1.

What is the InChIKey of (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is NLFKUEDKPDIDEB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-2-13-5-3-4-6-17(13)26-21(28)16-12-24-27-19(14-7-9-15(23)10-8-14)11-18(22(29)30)25-20(16)27/h3-12,19,25H,2H2,1H3,(H,26,28)(H,29,30)/t19-/m0/s1.

What are the key properties of (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

(7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 406.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136698571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).